Molecule

ID:97362

General Information
Structure
MolImage
Molecular Formula
C₇H₅FN₄
Molecular Mass
164.1398032
Exact Mass
164.0498244
Charge
0
InChI
InChI=1S/C7H5FN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChIKey
DTAOERLWDORJFR-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)c1nnn[nH]1
Isomeric Smiles
n1c(c2ccc(cc2)F)[nH]nn1
Calculated Properties
JChem
Acid pKa
7.496844
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0953572
LogD (pH = 7.4)
1.853948
Log P
2.099587
Molar Refractivity
53.6366
Polarizability
15.364591
Polar Surface Area
54.46
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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